PROPARGYLTRIPHENYLPHOSPHONIUM BROMIDE(2091-46-5) MS
Product NamePROPARGYLTRIPHENYLPHOSPHONIUM BROMIDE
CAS2091-46-5
Molecular FormulaC21H18BrP
Molecular Weight381.25
InChIInChI=1S/C21H18P.BrH/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h1,3-17H,18H2;1H/q+1;/p-1
InChIKey AFZDAWIXETXKRE-UHFFFAOYSA-M
Smiles[P+](CC#C)(C1=CC=CC=C1)(C1C=CC=CC=1)C1C=CC=CC=1.[Br-]
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MassMS-IW-0851 triphenyl(2-propynyl)phosphonium bromide C21H18BrP (Mass of molecular ion: 380)
Source Temperature: 180 °C Sample Temperature: 170 °C Direct, 75 eV
51.0 1.5 57.0 1.0 77.0 1.0 79.0 2.1 80.0 8.3 81.0 2.1 82.0 8.1 107.0 8.7 108.0 37.9 109.0 2.9 115.0 1.6 131.0 1.4 133.0 1.6 152.0 6.3 153.0 1.5 154.0 1.3 157.0 2.6 170.0 1.6 183.0 60.3 184.0 18.9 185.0 8.0 186.0 1.0 261.0 20.0 262.0 100.0 263.0 19.7 264.0 1.8
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C21 H18 Br P 0.034 g : 0.5 ml DMSO-d6 triphenyl(2-propynyl)phosphonium bromide 
Assign. Shift(ppm)
A 7.951 B 7.87 C 7.82 D 5.195 E 3.494
Hz ppm Int.3188.35 7.978 73 3186.89 7.975 154 3185.55 7.971 131 3184.69 7.969 155 3182.86 7.965 107 3181.64 7.962 111 3179.69 7.957 389 3178.59 7.954 296 3177.73 7.952 402 3176.27 7.948 169 3175.66 7.947 149 3173.71 7.942 142 3172.36 7.938 300 3170.78 7.934 284 3168.82 7.929 138 3155.64 7.897 265 3154.42 7.893 381 3149.54 7.881 167 3147.46 7.876 732 3145.87 7.872 591 3143.31 7.866 196 3141.60 7.861 320 3140.38 7.858 171 3137.21 7.850 158 3134.89 7.845 1000 3133.42 7.841 980 3129.52 7.831 632 3126.46 7.823 581 3122.56 7.814 583 3118.41 7.803 247 3116.09 7.798 111 3114.38 7.793 183 2086.18 5.221 198 2083.50 5.214 200 2069.46 5.179 196 2066.77 5.172 199 1402.83 3.511 83 1400.02 3.504 217 1397.34 3.497 89 1396.00 3.494 94 1393.19 3.487 209 1390.63 3.480 79
in DMSO-d6
KBr disc
nujol mull
